USER MOD reduce.3.24.130724 H: found=0, std=0, add=95, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 72 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 67 ASN : amide:sc= -2.64! X(o=-1.7!,f=-1.8) USER MOD Set 1.2: A 70 THR OG1 : rot 135:sc= 0.899 USER MOD Single : A 57 SER OG : rot 180:sc= 0 USER MOD Single : A 63 TYR OH : rot 180:sc= 0 USER MOD Single : A 64 CYS SG : rot -40:sc= 0.979 USER MOD Single : A 65 LYS NZ :NH3+ 144:sc= 0.655 (180deg=-0.916) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 57 -12.351 -0.572 4.517 1.00 0.00 N ATOM 2 CA SER A 57 -11.849 0.803 4.778 1.00 0.00 C ATOM 3 C SER A 57 -11.721 1.599 3.489 1.00 0.00 C ATOM 4 O SER A 57 -12.046 1.111 2.406 1.00 0.00 O ATOM 5 CB SER A 57 -10.479 0.708 5.455 1.00 0.00 C ATOM 6 OG SER A 57 -10.560 1.060 6.825 1.00 0.00 O ATOM 0 HA SER A 57 -12.561 1.317 5.423 1.00 0.00 H new ATOM 0 HB2 SER A 57 -10.093 -0.307 5.360 1.00 0.00 H new ATOM 0 HB3 SER A 57 -9.773 1.367 4.948 1.00 0.00 H new ATOM 0 HG SER A 57 -9.672 0.989 7.234 1.00 0.00 H new ATOM 11 N ASP A 58 -11.224 2.821 3.617 1.00 0.00 N ATOM 12 CA ASP A 58 -11.024 3.689 2.468 1.00 0.00 C ATOM 13 C ASP A 58 -10.011 3.064 1.515 1.00 0.00 C ATOM 14 O ASP A 58 -9.234 2.194 1.910 1.00 0.00 O ATOM 15 CB ASP A 58 -10.546 5.071 2.918 1.00 0.00 C ATOM 16 CG ASP A 58 -11.407 6.190 2.363 1.00 0.00 C ATOM 17 OD1 ASP A 58 -12.609 5.950 2.123 1.00 0.00 O ATOM 18 OD2 ASP A 58 -10.879 7.305 2.170 1.00 0.00 O ATOM 0 H ASP A 58 -10.951 3.234 4.509 1.00 0.00 H new ATOM 0 HA ASP A 58 -11.975 3.806 1.948 1.00 0.00 H new ATOM 0 HB2 ASP A 58 -10.552 5.118 4.007 1.00 0.00 H new ATOM 0 HB3 ASP A 58 -9.514 5.217 2.598 1.00 0.00 H new ATOM 22 N PRO A 59 -10.003 3.494 0.244 1.00 0.00 N ATOM 23 CA PRO A 59 -9.077 2.967 -0.769 1.00 0.00 C ATOM 24 C PRO A 59 -7.625 2.919 -0.308 1.00 0.00 C ATOM 25 O PRO A 59 -6.772 2.324 -0.966 1.00 0.00 O ATOM 26 CB PRO A 59 -9.228 3.956 -1.920 1.00 0.00 C ATOM 27 CG PRO A 59 -10.618 4.471 -1.791 1.00 0.00 C ATOM 28 CD PRO A 59 -10.901 4.525 -0.315 1.00 0.00 C ATOM 0 HA PRO A 59 -9.314 1.933 -1.020 1.00 0.00 H new ATOM 0 HB2 PRO A 59 -8.498 4.762 -1.848 1.00 0.00 H new ATOM 0 HB3 PRO A 59 -9.073 3.470 -2.883 1.00 0.00 H new ATOM 0 HG2 PRO A 59 -10.713 5.458 -2.243 1.00 0.00 H new ATOM 0 HG3 PRO A 59 -11.326 3.818 -2.301 1.00 0.00 H new ATOM 0 HD2 PRO A 59 -10.688 5.511 0.099 1.00 0.00 H new ATOM 0 HD3 PRO A 59 -11.947 4.307 -0.098 1.00 0.00 H new ATOM 33 N LEU A 60 -7.355 3.551 0.816 1.00 0.00 N ATOM 34 CA LEU A 60 -6.009 3.592 1.374 1.00 0.00 C ATOM 35 C LEU A 60 -5.549 2.201 1.800 1.00 0.00 C ATOM 36 O LEU A 60 -4.404 1.817 1.563 1.00 0.00 O ATOM 37 CB LEU A 60 -5.962 4.546 2.570 1.00 0.00 C ATOM 38 CG LEU A 60 -4.621 4.600 3.306 1.00 0.00 C ATOM 39 CD1 LEU A 60 -3.649 5.514 2.577 1.00 0.00 C ATOM 40 CD2 LEU A 60 -4.821 5.066 4.741 1.00 0.00 C ATOM 0 H LEU A 60 -8.053 4.049 1.369 1.00 0.00 H new ATOM 0 HA LEU A 60 -5.333 3.954 0.599 1.00 0.00 H new ATOM 0 HB2 LEU A 60 -6.210 5.550 2.224 1.00 0.00 H new ATOM 0 HB3 LEU A 60 -6.736 4.253 3.279 1.00 0.00 H new ATOM 0 HG LEU A 60 -4.197 3.596 3.326 1.00 0.00 H new ATOM 0 HD11 LEU A 60 -2.701 5.540 3.115 1.00 0.00 H new ATOM 0 HD12 LEU A 60 -3.483 5.138 1.567 1.00 0.00 H new ATOM 0 HD13 LEU A 60 -4.065 6.520 2.526 1.00 0.00 H new ATOM 0 HD21 LEU A 60 -3.858 5.099 5.250 1.00 0.00 H new ATOM 0 HD22 LEU A 60 -5.266 6.061 4.742 1.00 0.00 H new ATOM 0 HD23 LEU A 60 -5.482 4.372 5.260 1.00 0.00 H new ATOM 51 N GLU A 61 -6.446 1.453 2.435 1.00 0.00 N ATOM 52 CA GLU A 61 -6.126 0.108 2.899 1.00 0.00 C ATOM 53 C GLU A 61 -5.903 -0.838 1.729 1.00 0.00 C ATOM 54 O GLU A 61 -4.865 -1.497 1.636 1.00 0.00 O ATOM 55 CB GLU A 61 -7.242 -0.425 3.798 1.00 0.00 C ATOM 56 CG GLU A 61 -6.850 -1.662 4.588 1.00 0.00 C ATOM 57 CD GLU A 61 -7.745 -1.897 5.788 1.00 0.00 C ATOM 58 OE1 GLU A 61 -8.203 -0.905 6.391 1.00 0.00 O ATOM 59 OE2 GLU A 61 -7.990 -3.075 6.126 1.00 0.00 O ATOM 0 H GLU A 61 -7.399 1.755 2.640 1.00 0.00 H new ATOM 0 HA GLU A 61 -5.202 0.164 3.474 1.00 0.00 H new ATOM 0 HB2 GLU A 61 -7.543 0.359 4.493 1.00 0.00 H new ATOM 0 HB3 GLU A 61 -8.112 -0.657 3.184 1.00 0.00 H new ATOM 0 HG2 GLU A 61 -6.889 -2.533 3.934 1.00 0.00 H new ATOM 0 HG3 GLU A 61 -5.818 -1.562 4.924 1.00 0.00 H new ATOM 64 N GLU A 62 -6.879 -0.902 0.836 1.00 0.00 N ATOM 65 CA GLU A 62 -6.785 -1.770 -0.330 1.00 0.00 C ATOM 66 C GLU A 62 -5.555 -1.431 -1.152 1.00 0.00 C ATOM 67 O GLU A 62 -4.999 -2.292 -1.835 1.00 0.00 O ATOM 68 CB GLU A 62 -8.025 -1.645 -1.208 1.00 0.00 C ATOM 69 CG GLU A 62 -9.236 -2.388 -0.669 1.00 0.00 C ATOM 70 CD GLU A 62 -10.388 -2.416 -1.653 1.00 0.00 C ATOM 71 OE1 GLU A 62 -10.136 -2.646 -2.855 1.00 0.00 O ATOM 72 OE2 GLU A 62 -11.542 -2.207 -1.224 1.00 0.00 O ATOM 0 H GLU A 62 -7.744 -0.365 0.895 1.00 0.00 H new ATOM 0 HA GLU A 62 -6.708 -2.796 0.031 1.00 0.00 H new ATOM 0 HB2 GLU A 62 -8.277 -0.590 -1.317 1.00 0.00 H new ATOM 0 HB3 GLU A 62 -7.793 -2.022 -2.204 1.00 0.00 H new ATOM 0 HG2 GLU A 62 -8.950 -3.410 -0.421 1.00 0.00 H new ATOM 0 HG3 GLU A 62 -9.565 -1.916 0.257 1.00 0.00 H new ATOM 77 N TYR A 63 -5.129 -0.174 -1.091 1.00 0.00 N ATOM 78 CA TYR A 63 -3.961 0.244 -1.844 1.00 0.00 C ATOM 79 C TYR A 63 -2.735 -0.483 -1.351 1.00 0.00 C ATOM 80 O TYR A 63 -2.107 -1.234 -2.092 1.00 0.00 O ATOM 81 CB TYR A 63 -3.710 1.736 -1.702 1.00 0.00 C ATOM 82 CG TYR A 63 -4.064 2.534 -2.930 1.00 0.00 C ATOM 83 CD1 TYR A 63 -5.313 2.421 -3.525 1.00 0.00 C ATOM 84 CD2 TYR A 63 -3.139 3.398 -3.498 1.00 0.00 C ATOM 85 CE1 TYR A 63 -5.629 3.148 -4.655 1.00 0.00 C ATOM 86 CE2 TYR A 63 -3.447 4.128 -4.625 1.00 0.00 C ATOM 87 CZ TYR A 63 -4.693 4.002 -5.202 1.00 0.00 C ATOM 88 OH TYR A 63 -5.003 4.728 -6.329 1.00 0.00 O ATOM 0 H TYR A 63 -5.569 0.560 -0.536 1.00 0.00 H new ATOM 0 HA TYR A 63 -4.154 0.008 -2.891 1.00 0.00 H new ATOM 0 HB2 TYR A 63 -4.287 2.113 -0.857 1.00 0.00 H new ATOM 0 HB3 TYR A 63 -2.658 1.897 -1.467 1.00 0.00 H new ATOM 0 HD1 TYR A 63 -6.048 1.755 -3.098 1.00 0.00 H new ATOM 0 HD2 TYR A 63 -2.162 3.500 -3.049 1.00 0.00 H new ATOM 0 HE1 TYR A 63 -6.604 3.049 -5.109 1.00 0.00 H new ATOM 0 HE2 TYR A 63 -2.716 4.796 -5.055 1.00 0.00 H new ATOM 0 HH TYR A 63 -4.235 5.281 -6.584 1.00 0.00 H new ATOM 97 N CYS A 64 -2.392 -0.268 -0.092 1.00 0.00 N ATOM 98 CA CYS A 64 -1.228 -0.922 0.466 1.00 0.00 C ATOM 99 C CYS A 64 -1.309 -2.430 0.235 1.00 0.00 C ATOM 100 O CYS A 64 -0.312 -3.136 0.312 1.00 0.00 O ATOM 101 CB CYS A 64 -1.013 -0.562 1.941 1.00 0.00 C ATOM 102 SG CYS A 64 0.002 0.944 2.187 1.00 0.00 S ATOM 0 H CYS A 64 -2.895 0.344 0.551 1.00 0.00 H new ATOM 0 HA CYS A 64 -0.346 -0.553 -0.057 1.00 0.00 H new ATOM 0 HB2 CYS A 64 -1.983 -0.418 2.417 1.00 0.00 H new ATOM 0 HB3 CYS A 64 -0.532 -1.401 2.445 1.00 0.00 H new ATOM 0 HG CYS A 64 0.984 0.949 1.335 1.00 0.00 H new ATOM 106 N LYS A 65 -2.500 -2.920 -0.077 1.00 0.00 N ATOM 107 CA LYS A 65 -2.665 -4.327 -0.376 1.00 0.00 C ATOM 108 C LYS A 65 -2.325 -4.560 -1.855 1.00 0.00 C ATOM 109 O LYS A 65 -1.707 -5.563 -2.212 1.00 0.00 O ATOM 110 CB LYS A 65 -4.101 -4.772 -0.077 1.00 0.00 C ATOM 111 CG LYS A 65 -4.417 -6.190 -0.527 1.00 0.00 C ATOM 112 CD LYS A 65 -5.895 -6.357 -0.849 1.00 0.00 C ATOM 113 CE LYS A 65 -6.330 -5.438 -1.981 1.00 0.00 C ATOM 114 NZ LYS A 65 -6.801 -6.204 -3.168 1.00 0.00 N ATOM 0 H LYS A 65 -3.356 -2.367 -0.128 1.00 0.00 H new ATOM 0 HA LYS A 65 -1.995 -4.917 0.250 1.00 0.00 H new ATOM 0 HB2 LYS A 65 -4.278 -4.694 0.996 1.00 0.00 H new ATOM 0 HB3 LYS A 65 -4.792 -4.085 -0.565 1.00 0.00 H new ATOM 0 HG2 LYS A 65 -3.822 -6.435 -1.407 1.00 0.00 H new ATOM 0 HG3 LYS A 65 -4.132 -6.893 0.256 1.00 0.00 H new ATOM 0 HD2 LYS A 65 -6.093 -7.393 -1.124 1.00 0.00 H new ATOM 0 HD3 LYS A 65 -6.488 -6.145 0.041 1.00 0.00 H new ATOM 0 HE2 LYS A 65 -7.128 -4.784 -1.631 1.00 0.00 H new ATOM 0 HE3 LYS A 65 -5.496 -4.798 -2.269 1.00 0.00 H new ATOM 0 HZ1 LYS A 65 -7.591 -5.698 -3.617 1.00 0.00 H new ATOM 0 HZ2 LYS A 65 -6.021 -6.303 -3.849 1.00 0.00 H new ATOM 0 HZ3 LYS A 65 -7.120 -7.147 -2.868 1.00 0.00 H new ATOM 124 N ASP A 66 -2.764 -3.626 -2.714 1.00 0.00 N ATOM 125 CA ASP A 66 -2.544 -3.717 -4.160 1.00 0.00 C ATOM 126 C ASP A 66 -1.385 -2.851 -4.698 1.00 0.00 C ATOM 127 O ASP A 66 -1.219 -2.758 -5.912 1.00 0.00 O ATOM 128 CB ASP A 66 -3.825 -3.298 -4.871 1.00 0.00 C ATOM 129 CG ASP A 66 -4.967 -4.268 -4.636 1.00 0.00 C ATOM 130 OD1 ASP A 66 -4.699 -5.482 -4.516 1.00 0.00 O ATOM 131 OD2 ASP A 66 -6.128 -3.813 -4.573 1.00 0.00 O ATOM 0 H ASP A 66 -3.278 -2.793 -2.425 1.00 0.00 H new ATOM 0 HA ASP A 66 -2.267 -4.753 -4.358 1.00 0.00 H new ATOM 0 HB2 ASP A 66 -4.119 -2.306 -4.527 1.00 0.00 H new ATOM 0 HB3 ASP A 66 -3.633 -3.221 -5.941 1.00 0.00 H new ATOM 135 N ASN A 67 -0.630 -2.171 -3.833 1.00 0.00 N ATOM 136 CA ASN A 67 0.444 -1.284 -4.292 1.00 0.00 C ATOM 137 C ASN A 67 1.834 -1.912 -4.344 1.00 0.00 C ATOM 138 O ASN A 67 2.624 -1.786 -3.421 1.00 0.00 O ATOM 139 CB ASN A 67 0.439 -0.014 -3.459 1.00 0.00 C ATOM 140 CG ASN A 67 -0.618 0.939 -3.933 1.00 0.00 C ATOM 141 OD1 ASN A 67 -0.331 2.034 -4.415 1.00 0.00 O ATOM 142 ND2 ASN A 67 -1.852 0.512 -3.789 1.00 0.00 N ATOM 0 H ASN A 67 -0.739 -2.215 -2.820 1.00 0.00 H new ATOM 0 HA ASN A 67 0.223 -1.057 -5.335 1.00 0.00 H new ATOM 0 HB2 ASN A 67 0.265 -0.263 -2.412 1.00 0.00 H new ATOM 0 HB3 ASN A 67 1.416 0.465 -3.515 1.00 0.00 H new ATOM 0 HD21 ASN A 67 -2.632 1.099 -4.084 1.00 0.00 H new ATOM 0 HD22 ASN A 67 -2.030 -0.406 -3.382 1.00 0.00 H new ATOM 148 N PRO A 68 2.174 -2.567 -5.463 1.00 0.00 N ATOM 149 CA PRO A 68 3.488 -3.174 -5.650 1.00 0.00 C ATOM 150 C PRO A 68 4.599 -2.257 -5.136 1.00 0.00 C ATOM 151 O PRO A 68 5.676 -2.716 -4.765 1.00 0.00 O ATOM 152 CB PRO A 68 3.604 -3.371 -7.168 1.00 0.00 C ATOM 153 CG PRO A 68 2.281 -2.983 -7.760 1.00 0.00 C ATOM 154 CD PRO A 68 1.317 -2.738 -6.629 1.00 0.00 C ATOM 0 HA PRO A 68 3.592 -4.108 -5.098 1.00 0.00 H new ATOM 0 HB2 PRO A 68 4.405 -2.756 -7.577 1.00 0.00 H new ATOM 0 HB3 PRO A 68 3.844 -4.407 -7.406 1.00 0.00 H new ATOM 0 HG2 PRO A 68 2.386 -2.087 -8.372 1.00 0.00 H new ATOM 0 HG3 PRO A 68 1.909 -3.773 -8.413 1.00 0.00 H new ATOM 0 HD2 PRO A 68 0.708 -1.852 -6.809 1.00 0.00 H new ATOM 0 HD3 PRO A 68 0.632 -3.576 -6.501 1.00 0.00 H new ATOM 159 N GLU A 69 4.304 -0.956 -5.100 1.00 0.00 N ATOM 160 CA GLU A 69 5.245 0.044 -4.602 1.00 0.00 C ATOM 161 C GLU A 69 4.786 0.566 -3.235 1.00 0.00 C ATOM 162 O GLU A 69 5.602 0.900 -2.376 1.00 0.00 O ATOM 163 CB GLU A 69 5.368 1.202 -5.594 1.00 0.00 C ATOM 164 CG GLU A 69 4.042 1.872 -5.921 1.00 0.00 C ATOM 165 CD GLU A 69 3.774 1.941 -7.412 1.00 0.00 C ATOM 166 OE1 GLU A 69 4.572 2.581 -8.129 1.00 0.00 O ATOM 167 OE2 GLU A 69 2.768 1.356 -7.862 1.00 0.00 O ATOM 0 H GLU A 69 3.413 -0.570 -5.413 1.00 0.00 H new ATOM 0 HA GLU A 69 6.223 -0.424 -4.491 1.00 0.00 H new ATOM 0 HB2 GLU A 69 6.050 1.947 -5.186 1.00 0.00 H new ATOM 0 HB3 GLU A 69 5.815 0.832 -6.517 1.00 0.00 H new ATOM 0 HG2 GLU A 69 3.234 1.325 -5.436 1.00 0.00 H new ATOM 0 HG3 GLU A 69 4.038 2.881 -5.508 1.00 0.00 H new ATOM 172 N THR A 70 3.466 0.618 -3.048 1.00 0.00 N ATOM 173 CA THR A 70 2.861 1.081 -1.790 1.00 0.00 C ATOM 174 C THR A 70 2.181 -0.065 -1.051 1.00 0.00 C ATOM 175 O THR A 70 1.709 0.102 0.062 1.00 0.00 O ATOM 176 CB THR A 70 1.871 2.223 -2.041 1.00 0.00 C ATOM 177 OG1 THR A 70 1.967 2.688 -3.376 1.00 0.00 O ATOM 178 CG2 THR A 70 2.084 3.410 -1.125 1.00 0.00 C ATOM 0 H THR A 70 2.787 0.343 -3.757 1.00 0.00 H new ATOM 0 HA THR A 70 3.665 1.461 -1.159 1.00 0.00 H new ATOM 0 HB THR A 70 0.886 1.801 -1.841 1.00 0.00 H new ATOM 0 HG1 THR A 70 1.068 2.795 -3.751 1.00 0.00 H new ATOM 0 HG21 THR A 70 1.351 4.183 -1.355 1.00 0.00 H new ATOM 0 HG22 THR A 70 1.967 3.095 -0.088 1.00 0.00 H new ATOM 0 HG23 THR A 70 3.088 3.807 -1.272 1.00 0.00 H new